1ypg › Citations

A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.

Fokkens J, Klebe G
Angew Chem Int Ed Engl 45 985-9 (2006)
Related entries: 1y3v, 1y3w, 1y3x, 1y3y, 1yp9, 1ype, 1ypj, 1ypk

Cited: 17 times
EuropePMC logo PMID: 16374786

Articles - 1ypg mentioned but not cited (1)

  1. Significant enhancement of docking sensitivity using implicit ligand sampling. Xu M, Lill MA. J Chem Inf Model 51 693-706 (2011)


Reviews citing this publication (1)

  1. The significance of chirality in drug design and development. Brooks WH, Guida WC, Daniel KG. Curr Top Med Chem 11 760-770 (2011)

Articles citing this publication (15)

  1. Very fast prediction and rationalization of pKa values for protein-ligand complexes. Bas DC, Rogers DM, Jensen JH. Proteins 73 765-783 (2008)
  2. Ligand-enabled multiple absolute stereocontrol in metal-catalysed cycloaddition for construction of contiguous all-carbon quaternary stereocentres. Ohmatsu K, Imagawa N, Ooi T. Nat Chem 6 47-51 (2014)
  3. Addressing protein flexibility and ligand selectivity by "in situ cross-docking". Zentgraf M, Fokkens J, Sotriffer CA. ChemMedChem 1 1355-1359 (2006)
  4. The active site of an enzyme can host both enantiomers of a racemic ligand simultaneously. Mentel M, Blankenfeldt W, Breinbauer R. Angew Chem Int Ed Engl 48 9084-9087 (2009)
  5. Mapping the fluorophilicity of a hydrophobic pocket: synthesis and biological evaluation of tricyclic thrombin inhibitors directing fluorinated alkyl groups into the p pocket. Hoffmann-Röder A, Schweizer E, Egger J, Seiler P, Obst-Sander U, Wagner B, Kansy M, Banner DW, Diederich F. ChemMedChem 1 1205-1215 (2006)
  6. Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores. Benson ML, Faver JC, Ucisik MN, Dashti DS, Zheng Z, Merz KM. J. Comput. Aided Mol. Des. 26 647-659 (2012)
  7. Molecular basis for the stereoselective ammoniolysis of N-alkyl aziridine-2-carboxylates catalyzed by Candida antarctica lipase B. Park JH, Ha HJ, Lee WK, Généreux-Vincent T, Kazlauskas RJ. Chembiochem 10 2213-2222 (2009)
  8. Affinity of Rimantadine Enantiomers against Influenza A/M2 Protein Revisited. Drakopoulos A, Tzitzoglaki C, Ma C, Freudenberger K, Hoffmann A, Hu Y, Gauglitz G, Schmidtke M, Wang J, Kolocouris A. ACS Med Chem Lett 8 145-150 (2017)
  9. Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model. Nicolotti O, Giangreco I, Miscioscia TF, Convertino M, Leonetti F, Pisani L, Carotti A. J. Comput. Aided Mol. Des. 24 117-129 (2010)
  10. Molecular diversity of the three-component reaction of α-amino acids, dialkyl acetylenedicarboxylates and N-substituted maleimides. Chen L, Sun J, Xie J, Yan CG. Org. Biomol. Chem. 14 6497-6507 (2016)
  11. Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures. Nguyen TH, La VNT, Burke K, Minh DDL. PLoS One 17 e0273656 (2022)
  12. Torsion angles to map and visualize the conformational space of a protein. Ginn HM. Protein Sci 32 e4608 (2023)
  13. Cooperative Multipoint Recognition of Sialic Acid by Benzoboroxole-Based Receptors Bearing Cationic Hydrogen-Bond Donors. Di Pasquale A, Tommasone S, Xu L, Ma J, Mendes PM. J Org Chem 85 8330-8338 (2020)
  14. Delineating the activity of the potent nicotinic acetylcholine receptor agonists (+)-anatoxin-a and (-)-hosieine-A. Parker HP, Dawson A, Jones MJ, Yan R, Ouyang J, Hong R, Hunter WN. Acta Crystallogr F Struct Biol Commun 78 313-323 (2022)
  15. Investigation of the enantioselectivity of acetylcholinesterase and butyrylcholinesterase upon inhibition by tacrine-iminosugar heterodimers. Vaaland IC, López Ó, Puerta A, Fernandes MX, Padrón JM, Fernández-Bolaños JG, Sydnes MO, Lindbäck E. J Enzyme Inhib Med Chem 38 349-360 (2023)


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